ID: ALA2228730

Max Phase: Preclinical

Molecular Formula: C19H17N5O4

Molecular Weight: 379.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C19H17N5O4/c1-3-23-11-16(17(25)15-9-4-12(2)21-18(15)23)19(26)22-20-10-13-5-7-14(8-6-13)24(27)28/h4-11H,3H2,1-2H3,(H,22,26)/b20-10+

Standard InChI Key:  ZSKHASQWZXKPRG-KEBDBYFISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 379.38

Molecular Weight (Monoisotopic): 379.1281

AlogP: 2.40

#Rotatable Bonds: 5

Polar Surface Area: 119.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 4.72

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.93

References

1. Aggarwal N, Kumar R, Srivastva C, Dureja P, Khurana JM..  (2010)  Synthesis of nalidixic acid based hydrazones as novel pesticides.,  58  (5): [PMID:20131903] [10.1021/jf904144e]

Source

Source(1):

• Scientific Literature